ITCMDBv1
IngredientID 17778

(e)-5-(4-hydroxy-3-methoxy-phenyl)-1-piperidino-pent-2-en-1-one

C17H23NO3

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Herb: 2Ingredient: 1Target: 12Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17778
Core Entity Id
22932
Source Entity Count
1
Preferred Name
(e)-5-(4-hydroxy-3-methoxy-phenyl)-1-piperidino-pent-2-en-1-one
Name En
Pubchem Id
11630663
Smiles Canonical
COC1=C(C=CC(=C1)CCC=CC(=O)N2CCCCC2)O
Molecular Formula
C17H23NO3
Molecular Weight
289.3750
Inchikey
VHTQQWCWSZHGTL-XBXARRHUSA-N
Inchi
InChI=1S/C17H23NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h4,8-10,13,19H,2-3,5-7,11-12H2,1H3/b8-4+
Isomeric Smiles
COC1=C(C=CC(=C1)CC/C=C/C(=O)N2CCCCC2)O
Cas Id
Ob Score
10.9665
Mol Logp
2.9021
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
5
Drug Likeness
0.8480
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(E)-5-(4-Hydroxy-3-Methoxy-Phenyl)-1-Piperidino-Pent-2-En-1-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E)-5-(4-Hydroxy-3-Methoxy-Phenyl)-1-Piperidino-Pent-2-En-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E)-5-(4-hydroxy-3-methoxy-phenyl)-1-piperidino-pent-2-en-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-5-(4-hydroxy-3-methoxy-phenyl)-1-piperidino-pent-2-en-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e)-5-(4-hydroxy-3-methoxy-phenyl)-1-piperidino-pent-2-en-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e)-5-(4-hydroxy-3-methoxy-phenyl)-1-piperidino-pent-2-en-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2E)-5-(4-Hydroxy-3-methoxyphenyl)-1-(1-piperidinyl)-2-penten-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-5-(4-Hydroxy-3-methoxyphenyl)-1-(1-piperidinyl)-2-penten-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-5-(4-hydroxy-3-methoxy-phenyl)-1-(1-piperidyl)pent-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-5-(4-hydroxy-3-methoxy-phenyl)-1-(1-piperidyl)pent-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-5-(4-hydroxy-3-methoxy-phenyl)-1-(1-piperidyl)pent-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-5-(4-hydroxy-3-methoxy-phenyl)-1-piperidin-1-yl-pent-2-en-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
77795-17-6
Role
alias
Source
HERB_v2
Preferred
No
Name
77795-17-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2347637
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2347637
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601163061
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601163061
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4919721
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4919721
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2E)-5-(4-Hydroxy-3-methoxyphenyl)-1-(1-piperidinyl)-2-penten-1-one(E)-5-(4-hydroxy-3-methoxy-phenyl)-1-(1-piperidyl)pent-2-en-1-one(E)-5-(4-hydroxy-3-methoxy-phenyl)-1-piperidin-1-yl-pent-2-en-1-one77795-17-6CHEMBL2347637DTXSID601163061SCHEMBL4919721

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN024715
Npass
NPC231572
Tcmsp
MOL001587
Sym Map
SMIT03979
Pub Chem
11630663
Tcmbank
TCMBANKIN017120
Etcm Ingredient
(E)-5-(4-hydroxy-3-methoxy-phenyl)-1-piperidino-pent-2-en-1-one
Itcmdb Generated
ITX-INGREDIENT-BE089B14B3EA

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C17H23NO3/c1-21-16-13-14(9-10-15(16)19)7-3-4-8-17(20)18-11-5-2-6-12-18/h4,8-10,13,19H,2-3,5-7,11-12H2,1H3/b8-4+
Mol Wt
289.375
Smiles
COC1=C(C=CC(=C1)CCC=CC(=O)N2CCCCC2)O
Mol Log P
2.902100000000001
Version
v1,v2
In Ch Ikey
VHTQQWCWSZHGTL-XBXARRHUSA-N
Ob Score
10.96654910.9665494210.967
Suppress
0
Num Hdonors
1
Drug Likeness
0.848
Num Hacceptors
3
Isomeric Smiles
COC1=C(C=CC(=C1)CC/C=C/C(=O)N2CCCCC2)O
Molecule Weight
289.41
Canonical Smiles
COC1=C(C=CC(=C1)CCC=CC(=O)N2CCCCC2)O
Herb Alias Names
(E)-5-(4-hydroxy-3-methoxy-phenyl)-1-(1-piperidyl)pent-2-en-1-oneSCHEMBL4919721CHEMBL2347637DTXSID60116306177795-17-6(2E)-5-(4-Hydroxy-3-methoxyphenyl)-1-(1-piperidinyl)-2-penten-1-one
Molecular Weight
289.170
Molecular Weight
289.4 g/mol
Molecular Formula
C17H23NO3
Molecular Formula
C17H23NO3
Molecular Formula
C17H23NO3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.286
Quantitative Estimate Of Drug Likeness（Qed）
0.848